3DL5

crystal structure of the a287f active site mutant of ts- dhfr from cryptosporidium hominis

• Total interactions analyzed: 10
• Total true interactions: 2
• Strongest Interaction:
  • Chains: C-D
  • Int. Res.: 362
  • Norm. En. per Res.: -4.4961
• Hub Node: A(1)

All Interactions

Chains	Hydro. Bond Ener. (kJ/mol)	Elec. Ener. (kJ/mol)	VDW. Ener. (kJ/mol)	Tot. Stab. Ener. (kJ/mol)	#int. res.	# Short cont.	#Hydr. int.	#VDW pairs	#salt bridges	#Pot. fav. elec. int	#Pot. unfav. elec. int
A-B	-144.3285	-171.4899	-1213.28	-1529.0984	361	87	31	47835	24	128	101
C-D	-215.5856	-177.3966	-1234.62	-1627.6022	362	76	29	47858	25	127	105

Interface residues

• A-B: ALA252A, ALA252B, ALA388A, ALA388B, ALA393A, ALA393B, ALA398A, ALA398B, ALA457A, ALA457B, ALA463A, ALA463B, ALA520A, ALA520B, ARG130A, ARG130B, ARG210A, ARG210B, ARG215A, ARG215B, ARG230A, ARG230B, ARG233A, ARG233B, ARG246A, ARG246B, ARG254A, ARG254B, ARG257A, ARG257B, ARG271A, ARG271B, ARG275A, ARG275B, ARG382A, ARG382B, ARG383A, ARG383B, ARG423A, ARG423B, ASN109A, ASN109B, ASN167A, ASN167B, ASN214A, ASN214B, ASN256A, ASN256B, ASN319A, ASN319B, ASN350A, ASN350B, ASN378A, ASN378B, ASN390A, ASN390B, ASN412A, ASN412B, ASN414A, ASN414B, ASN419A, ASN419B, ASN41A, ASN41B, ASN42A, ASN42B, ASN5A, ASN5B, ASP171A, ASP171B, ASP197A, ASP197B, ASP198A, ASP198B, ASP201A, ASP201B, ASP273A, ASP273B, ASP32A, ASP32B, ASP366A, ASP366B, ASP381A, ASP381B, ASP413A, ASP413B, ASP426A, ASP426B, ASP462A, ASP462B, CYS164A, CYS164B, CYS402A, CYS402B, CYS415A, CYS415B, CYS418A, CYS418B, CYS425A, CYS425B, CYS44A, CYS44B, GLN161A, GLN161B, GLN239A, GLN239B, GLN268A, GLN268B, GLN345A, GLN345B, GLN367A, GLN367B, GLN407A, GLN407B, GLN422A, GLN422B, GLU108B, GLU176A, GLU176B, GLU205A, GLU205B, GLU234A, GLU234B, GLU255A, GLU255B, GLU276A, GLU276B, GLU31A, GLU31B, GLU352B, GLU455A, GLU455B, GLY204A, GLY204B, GLY208A, GLY208B, GLY213A, GLY213B, GLY232A, GLY232B, GLY251A, GLY251B, GLY259A, GLY259B, GLY267A, GLY267B, GLY351A, GLY351B, GLY364A, GLY364B, GLY454A, GLY454B, GLY461A, GLY461B, HIS216A, HIS216B, HIS384A, HIS384B, HIS464A, HIS464B, ILE174A, ILE174B, ILE196A, ILE196B, ILE206A, ILE206B, ILE209A, ILE209B, ILE229A, ILE229B, ILE260A, ILE260B, ILE265A, ILE265B, ILE29A, ILE29B, ILE328A, ILE328B, ILE385A, ILE385B, ILE39A, ILE39B, ILE458A, ILE458B, ILE460A, ILE460B, ILE465A, ILE465B, LEU133A, LEU133B, LEU193A, LEU193B, LEU202A, LEU202B, LEU203A, LEU203B, LEU243B, LEU33A, LEU33B, LEU386A, LEU386B, LEU394A, LEU394B, LEU399A, LEU399B, LEU405A, LEU405B, LEU416A, LEU416B, LEU420A, LEU420B, LEU427A, LEU456A, LEU456B, LYS166A, LYS166B, LYS194A, LYS194B, LYS211A, LYS211B, LYS34A, LYS34B, LYS370A, LYS370B, LYS380A, LYS380B, LYS38A, LYS38B, LYS43A, LYS43B, MET159A, MET159B, MET173A, MET173B, MET212A, MET212B, MET269A, MET269B, MET270A, MET270B, MET274A, MET274B, MET397A, MET397B, PHE163A, PHE163B, PHE172A, PHE172B, PHE207A, PHE207B, PHE231A, PHE231B, PHE266A, PHE266B, PHE272A, PHE272B, PHE35A, PHE35B, PHE36A, PHE36B, PHE459A, PHE459B, PRO156A, PRO156B, PRO379A, PRO379B, PRO391A, PRO391B, PRO400A, PRO400B, PRO401A, PRO401B, PRO453A, PRO453B, SER160A, SER160B, SER195A, SER195B, SER228A, SER228B, SER261A, SER261B, SER264A, SER264B, SER277A, SER277B, SER30A, SER30B, SER37A, SER37B, SER392A, SER392B, SER395A, SER395B, SER406A, SER406B, SER417A, SER417B, SER424A, SER424B, SER7B, THR134A, THR134B, THR162A, THR162B, THR165A, THR165B, THR199A, THR199B, THR258A, THR258B, THR262A, THR262B, THR374B, THR387A, THR387B, THR40A, THR40B, THR411A, THR411B, THR442A, TRP346A, TRP346B, TRP389A, TRP389B, TYR132A, TYR132B, TYR158A, TYR158B, TYR170A, TYR170B, TYR236A, TYR236B, TYR253A, TYR253B, TYR263A, TYR263B, TYR324A, TYR324B, TYR349A, TYR349B, TYR408A, TYR408B, TYR409A, TYR409B, TYR421A, TYR421B, TYR466A, TYR466B, VAL157A, VAL157B, VAL200A, VAL200B, VAL365A, VAL365B, VAL404A, VAL404B, VAL410A, VAL410B, VAL521A, VAL521B
• C-D: ALA252C, ALA252D, ALA388C, ALA388D, ALA393C, ALA393D, ALA398C, ALA398D, ALA457C, ALA457D, ALA463C, ALA463D, ALA520C, ALA520D, ARG130C, ARG130D, ARG210C, ARG210D, ARG215C, ARG215D, ARG230C, ARG230D, ARG233C, ARG233D, ARG246C, ARG246D, ARG254C, ARG254D, ARG257C, ARG257D, ARG271C, ARG271D, ARG275C, ARG275D, ARG382C, ARG382D, ARG383C, ARG383D, ARG423C, ARG423D, ASN109D, ASN167C, ASN167D, ASN214C, ASN214D, ASN256C, ASN256D, ASN319C, ASN319D, ASN350C, ASN350D, ASN378C, ASN378D, ASN390C, ASN390D, ASN412C, ASN412D, ASN414C, ASN414D, ASN419C, ASN419D, ASN41C, ASN41D, ASN42C, ASN42D, ASN5C, ASN5D, ASP171C, ASP171D, ASP197C, ASP197D, ASP198C, ASP198D, ASP201C, ASP201D, ASP273C, ASP273D, ASP32C, ASP32D, ASP366C, ASP366D, ASP381C, ASP381D, ASP413C, ASP413D, ASP426C, ASP426D, ASP462C, ASP462D, CYS164C, CYS164D, CYS402C, CYS402D, CYS415C, CYS415D, CYS418C, CYS418D, CYS425C, CYS425D, CYS44C, CYS44D, GLN161C, GLN161D, GLN239C, GLN239D, GLN268C, GLN268D, GLN345C, GLN345D, GLN367C, GLN367D, GLN407C, GLN407D, GLN422C, GLN422D, GLN486C, GLU108D, GLU176C, GLU176D, GLU205C, GLU205D, GLU234C, GLU234D, GLU255C, GLU255D, GLU276C, GLU276D, GLU31C, GLU31D, GLU455C, GLU455D, GLY204C, GLY204D, GLY208C, GLY208D, GLY213C, GLY213D, GLY232C, GLY232D, GLY251C, GLY251D, GLY259C, GLY267C, GLY267D, GLY351D, GLY364C, GLY364D, GLY454C, GLY454D, GLY461C, GLY461D, HIS216C, HIS216D, HIS384C, HIS384D, HIS464C, HIS464D, ILE131C, ILE168C, ILE174C, ILE174D, ILE196C, ILE196D, ILE206C, ILE206D, ILE209C, ILE209D, ILE229C, ILE229D, ILE260C, ILE260D, ILE265C, ILE265D, ILE29C, ILE29D, ILE328C, ILE328D, ILE385C, ILE385D, ILE39C, ILE39D, ILE458C, ILE458D, ILE460C, ILE460D, ILE465C, ILE465D, LEU133C, LEU133D, LEU193C, LEU193D, LEU202C, LEU202D, LEU203C, LEU203D, LEU243C, LEU243D, LEU33C, LEU33D, LEU386C, LEU386D, LEU394C, LEU394D, LEU399C, LEU399D, LEU405C, LEU405D, LEU416C, LEU416D, LEU420C, LEU420D, LEU427C, LEU427D, LEU456C, LEU456D, LYS166C, LYS166D, LYS177D, LYS194C, LYS194D, LYS211C, LYS211D, LYS34C, LYS34D, LYS370C, LYS370D, LYS380C, LYS380D, LYS38C, LYS38D, LYS43C, LYS43D, MET159C, MET159D, MET173C, MET173D, MET212C, MET212D, MET269C, MET269D, MET270C, MET270D, MET274C, MET274D, MET397C, MET397D, PHE163C, PHE163D, PHE172C, PHE172D, PHE175C, PHE175D, PHE207C, PHE207D, PHE231C, PHE231D, PHE266C, PHE266D, PHE272C, PHE272D, PHE35C, PHE35D, PHE36C, PHE36D, PHE459C, PHE459D, PRO156C, PRO156D, PRO379C, PRO379D, PRO391C, PRO391D, PRO400C, PRO400D, PRO401C, PRO401D, PRO453C, PRO453D, SER160C, SER160D, SER195C, SER195D, SER228C, SER228D, SER261C, SER261D, SER264C, SER264D, SER30C, SER30D, SER37C, SER37D, SER392C, SER392D, SER395C, SER395D, SER406C, SER406D, SER417C, SER417D, SER424C, SER424D, SER7D, THR134C, THR134D, THR162C, THR162D, THR165C, THR165D, THR199C, THR199D, THR258C, THR258D, THR262C, THR262D, THR387C, THR387D, THR40C, THR40D, THR411C, THR411D, THR442C, THR442D, TRP346C, TRP346D, TRP389C, TRP389D, TYR132C, TYR132D, TYR158C, TYR158D, TYR170C, TYR170D, TYR236C, TYR236D, TYR253C, TYR253D, TYR263C, TYR263D, TYR324C, TYR324D, TYR349C, TYR349D, TYR408C, TYR408D, TYR409C, TYR409D, TYR421C, TYR421D, TYR466C, TYR466D, VAL157C, VAL157D, VAL200C, VAL200D, VAL365C, VAL365D, VAL404C, VAL404D, VAL410C, VAL410D, VAL521C